4-(2-methyl-1H-imidazol-1-yl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 853097
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H22N4O4/c1-12-16-4-7-19(12)15(13(20)21)2-5-17(6-3-15)14(22)18-8-10-23-11-9-18/h4,7H,2-3,5-6,8-11H2,1H3,(H,20,21)
• InChIKey: YTGSSCYKQBMHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7839205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2449067
• LogD (pH = 7.4): -2.5898557
• Log P: -2.2627404
• 摩尔折射率: 81.7415 cm^3
• 极化性: 31.380087 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.43
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2